THE VIBRATIONAL OPTICAL ACTIVITY OF TRANS-1,2-DIDEUTERIOCYCLOBUTANE
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Date
1984
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Ohio State University
Abstract
Calculations of the vibrational rotational strengths of trans-1,2-dideuteriocyclobutane have been carried out using the ab initio formalism and computational methods described in the previous two papers, with vibrational coordinates obtained from the ab initio force field of Banhegyi, Fogarasi and $Pulay^{1}$. The fit of the calculations to the experimental VCD spectra determined by Keiderling and co-workers will be examined. Comparison of our calculations with the predictions made by Keiderling and coworkers using the fixed partial charge and localized molecular orbital theories will also be made.
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Author Institution: $^{\ast}$Department of Chemistry, University of Southern California